919
  Mrv0541 02231215062D          

 26 28  0  0  1  0            999 V2000
    5.0678    0.7104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0678   -0.8737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4618   -0.9013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6830   -1.6932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2716    0.7295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7538    1.1065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4527    1.5299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6830    1.5299    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2716   -0.8929    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3818    0.3143    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3818   -0.4777    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6737    0.7379    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6737   -0.9013    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9560   -0.4942    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9560    0.3309    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7538    0.3143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7538   -0.4777    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4618    0.7379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1795   -0.4942    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1795    0.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0016    1.9339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5841   -0.4995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8639   -0.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3867    0.9480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3867   -1.1113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7489   -1.1113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 16  1  0  0  0  0
  2 11  1  0  0  0  0
  2 17  1  0  0  0  0
  3 17  1  0  0  0  0
  3 19  1  0  0  0  0
 13  4  1  1  0  0  0
 15  5  1  6  0  0  0
 16  6  1  6  0  0  0
  7 18  2  0  0  0  0
 12  8  1  6  0  0  0
  8 21  1  0  0  0  0
 14  9  1  6  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  6  0  0  0
 11 13  1  0  0  0  0
 11 25  1  1  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 26  1  6  0  0  0
 18 20  1  0  0  0  0
 19 20  1  0  0  0  0
 19 23  1  1  0  0  0
M  END
> <DATABASE_ID>
DB00919

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12O[C@H](C)CC(=O)[C@]1(O)O[C@]1([H])[C@@H](NC)[C@@H](O)[C@@H](NC)[C@H](O)[C@@]1([H])O2

> <INCHI_IDENTIFIER>
InChI=1S/C14H24N2O7/c1-5-4-6(17)14(20)13(21-5)22-12-10(19)7(15-2)9(18)8(16-3)11(12)23-14/h5,7-13,15-16,18-20H,4H2,1-3H3/t5-,7-,8+,9+,10+,11-,12-,13+,14+/m1/s1

> <INCHI_KEY>
UNFWWIHTNXNPBV-WXKVUWSESA-N

> <FORMULA>
C14H24N2O7

> <MOLECULAR_WEIGHT>
332.3496

> <EXACT_MASS>
332.158351132

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.2951717397446743

> <JCHEM_AVERAGE_POLARIZABILITY>
33.38988084769831

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3S,5R,8R,10R,11S,12S,13R,14S)-8,12,14-trihydroxy-5-methyl-11,13-bis(methylamino)-2,4,9-trioxatricyclo[8.4.0.0^{3,8}]tetradecan-7-one

> <ALOGPS_LOGP>
-1.40

> <JCHEM_LOGP>
-2.2443454322787

> <ALOGPS_LOGS>
-0.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.287085050939

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.526222037276575

> <JCHEM_PKA_STRONGEST_BASIC>
9.23080560394278

> <JCHEM_POLAR_SURFACE_AREA>
129.51000000000002

> <JCHEM_REFRACTIVITY>
75.43620000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.50e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00919

> <SECONDARY_ACCESSION_NUMBERS>
APRD01232

> <DRUG_GROUPS>
approved; investigational; vet_approved

> <GENERIC_NAME>
Spectinomycin

> <SYNONYMS>
Actinospectacina; Espectinomicina; SCM; Spectinomicina; Spectinomycin; Spectinomycine; Spectinomycinum

> <PRODUCTS>
Trobicin; Trobicin Inj 400mg/ml

> <INTERNATIONAL_BRANDS>
Actinospectacin; Spectam; Togamycin

> <SALTS>
Spectinomycin dihydrochloride pentahydrate; Spectinomycin hydrochloride; Spectinomycin hydrochloride pentahydrate; Spectinomycin sulfate; Spectinomycin sulfate tetrahydrate

$$$$